Identical Particles Masatsugu Sei Suzuki Department of Physics, SUNY at Binghamton (Date: March 04, 2017)

Total Page:16

File Type:pdf, Size:1020Kb

Identical Particles Masatsugu Sei Suzuki Department of Physics, SUNY at Binghamton (Date: March 04, 2017) Identical particles Masatsugu Sei Suzuki Department of Physics, SUNY at Binghamton (Date: March 04, 2017) In classical mechanics, identical particles (such as electrons) do not lose their "individuality", despite the identity of their physical properties. In quantum mechanics, the situation is entirely different. Because of the Heisenberg's principle of uncertainty, the concept of the path of an electron ceases to have any meaning. Thus, there is in principle no possibility of separately following each of a number of similar particles and thereby distinguishing them. In quantum mechanics, identical particles entirely lose their individuality. The principle of the in-distinguishability of similar particles plays a fundamental part in the quantum theory of system composed of identical particles. Here we start to consider a system of only two particles. Because of the identity of the particles, the states of the system obtained from each other by interchanging the two particles must be completely equivalent physically. 1 System of particles 1 and 2 k' , k" k' k" k" k' a 1 2 b 1 2 Even though the two particles are indistinguishable, mathematically a and b are distinct kets for k' k" . In fact we have a b 0 . Suppose we make a measurement on the two particle system. k' : state of one particle and k" : state of the other particle. We do not know a priori whether the state ket is k' k" or k" k' or -for that matter- any a 1 2 b 1 2 linear combination of the two: ca a cb b . 2 Exchange degeneracy A specification of the eigenvalue of a complete set of observables does not completely determine the state ket. Mathematics of permutation symmetry: Pˆ Pˆ k' k" k" k' . 12 a 12 1 2 1 2 b Clearly ˆ ˆ ˆ 2 P21 P12 , and P12 1. ˆ Under P12 , particle 1 having k' becomes particle 1 having k" ; particle 2 having k" becomes particle 1 having k' . In other words, it has the effect of interchanging 1 and 2. ((Note)) Identical particles 1 9/3/2017 Matrix element of Pˆ Pˆ in terms of k' k" and k" k' 21 12 a 1 2 b 1 2 Pˆ Pˆ k' k" k" k' , 12 a 12 1 2 1 2 b Pˆ Pˆ k" k' k' k" . 12 b 12 1 2 1 2 a ˆ ˆ Matrix element of P21 P12 ˆ 0 1 P12 1 0 or a b a 0 1 b 1 0 ˆ Eigensystem[ P12 ] = 1 (symmetric): P12 symm symm 1 1 ( k' k" k" k' ) (1ˆ Pˆ ) k' k" symm 2 1 2 1 2 2 12 1 2 where the symmetrizer is defined by 1 Sˆ (1ˆ Pˆ ) 2 12 = -1 (anti-symmetric) P12 anti anti 1 1 ( k' k" k" k' ) (1ˆ Pˆ ) k' k" anti 2 1 2 1 2 2 12 1 2 where the antisymmetrizer is defined by 1 Aˆ (1ˆ Pˆ ) 2 12 Identical particles 2 9/3/2017 Our consideration can be extended to a system made up of many identical particles. A transposition is a permutation which simply exchange the role of two of the particles, without touching others. Pˆ k' k" ..... k i k i1 ..... k j ..... k' k" ..... k j k i1 ..... k i ..... ij 1 2 i i1 j 1 2 i i1 j ˆ ˆ ˆ The transposition operators Pij are Hermitian ( Pij Pij ) ˆ 2 ˆ Pij 1 ˆ ˆ So that Pij is an unitary operator. The allowed eigenvalues of Pij are ±1. It is important to note, however, that in general ˆ ˆ [Pij , Pkl ] 0. (i) The first example ˆ Now we consider a permutation operator P123 for Pˆ k' k" k"' k' k" k"' k"' k' k" 123 1 2 3 2 3 1 1 2 3 for the system of 3 identical particles ( k' k" k''' ) 1 2 3 123 P 123 231 This means replacement of 12, 2 3, 3 1. 123 123213 P P P 123 231 213231 12 13 Quantum mechanically this is not correct. The correct one is ˆ ˆ ˆ P123 P13 P12 (ii) The second example 123 12 3132 P P P 123 231 132231 23 12 or quantum mechanically ˆ ˆ ˆ P123 P12P23 (iii) The third example Identical particles 3 9/3/2017 123 123321 P P P 132 312 321312 13 12 or quantum mechanically ˆ ˆ ˆ P132 P12 P13 ((Proof)) Pˆ Pˆ k' k" k''' Pˆ k''' k" k' k" k''' k' 12 13 1 2 3 12 1 2 3 1 2 3 and Pˆ k' k" k''' k' k" k''' k" k''' k' 132 1 2 3 3 1 2 1 2 3 ˆ ˆ ˆ Therefore we have P132 P12 P13 . Any permutation operators can be broken into a product of transposition operators. ˆ ˆ ˆ ˆ ˆ ˆ ˆ ˆ ˆ ˆ 2 P132 P23 P12 P13 P23 P12 P13 P23 P12 P23 ... The decomposition is not unique. However, for a given permutation, it can be shown that the parity of the number of transposition into which it can be broken down is always the same: it is called the parity of the permutation. ˆ ˆ ˆ ˆ ˆ ˆ ˆ ˆ ˆ ˆ 2 P132 P23P12 P13P23 P12P13 P23P12P23 even permutation ˆ ˆ ˆ ˆ ˆ P123 P12 P23 P13 P12 : even permutation ˆ P23 odd permutation ˆ P12 odd permutation ˆ P31 odd permutation ((Note)) ˆ ˆ ˆ P132 P321 P213 3 Symmetrizer and antisymmetrizer Now we consider the two Hermitian operators ˆ 1 ˆ S P : symmetrizer N! Identical particles 4 9/3/2017 ˆ 1 ˆ A P : antisymmetrizer N! ˆ ˆ where =1 if P is an even permutation and = -1 if P is an odd permutation. Sˆ Sˆ and Aˆ Aˆ . ((Theorem-1)) ˆ If P 0 is an arbitrary permutation operator, we have ˆ ˆ ˆ ˆ ˆ P 0 S SP 0 S ˆ ˆ ˆ ˆ P 0 A AP 0 0 A (1) ((Proof)) This is due to the fact that ˆ ˆ ˆ P 0P P such that 0 or 2 0 0 Consequently ˆ ˆ 1 ˆ ˆ 1 ˆ ˆ P 0S P 0P P S N! N! ˆ ˆ 1 ˆ ˆ 1 ˆ ˆ P 0 A P 0 P 0 P 0 A N! N! From Eq.(1), we see the following theorem ((Theorem-2)) Sˆ 2 Sˆ Aˆ 2 Aˆ and AˆSˆ SˆAˆ 0 Identical particles 5 9/3/2017 ((Proof)) ˆ 2 1 ˆ ˆ 1 ˆ ˆ S P S S S N! N! ˆ 2 1 ˆ ˆ 1 2 ˆ ˆ A P A A A N! N! ˆ ˆ ˆ 1 ˆ ˆ 1 ˆ AS A P S S 0 N! N! since half the are equal to 1 and half the equal to -1. We also note that 1 2 1 1 1 N! N! Sˆ and Aˆ are therefore projectors. Their action on any ket of the state space yields a completely symmetric or completely antisymmetric ket. ˆ ˆ ˆ P 0S S Pˆ Aˆ Aˆ 0 0 ˆ S S ˆ A A ((Example)) For N = 3, 1 Sˆ [1ˆ Pˆ Pˆ Pˆ Pˆ Pˆ ] 6 12 23 31 123 132 and 1 Aˆ [1ˆ Pˆ Pˆ Pˆ Pˆ Pˆ ] 6 12 23 31 123 132 where ˆ ˆ ˆ ˆ ˆ ˆ P123 P12P23 , P132 P12P13 Identical particles 6 9/3/2017 1 Sˆ Aˆ (1ˆ Pˆ Pˆ ) 1ˆ 3 123 132 4 Symmetrization postulate The system containing N identical particles are either totally symmetrical under the interchange of any pair (boson), or totally antisymmetrical under the interchange of any pair (fermion). ˆ Pij N ,B N ,B , ˆ Pij N ,F N ,F , where N ,B is the eigenket of N identical boson systems and N ,F is the eigenket of N identical fermion systems. ((Note)) It is an empirical fact that a mixed symmetry does not occur. Even more remarkable is that there is a connection between the spin of a particle and the statistics obeyed by it: Half-integer spin particles are fermion, while integer-spin particles are bosons. 5 Pauli exclusion principle Wolfgang Ernst Pauli (April 25, 1900 – December 15, 1958) was an Austrian theoretical physicist and one of the pioneers of quantum physics. In 1945, after being nominated by Albert Einstein, he received the Nobel Prize in Physics for his "decisive contribution through his discovery of a new law of Nature, the exclusion principle or Pauli principle," involving spin theory, underpinning the structure of matter and the whole of chemistry. http://en.wikipedia.org/wiki/Wolfgang_Pauli Electron is a fermion. No two electrons can occupy the same state. We discuss the framatic difference between fermions and bosons. Let us consider two particles. Each of which can occupy only two states k' and k" . For a system of two fermions, we have no choice Identical particles 7 9/3/2017 1 1 k' k' [ k' k" k' k" ] 1 2 1 2 2 1 k'' k" 2 2 1 2 For bosons, there are three states. k' k' , 1 2 k" k" , 1 2 1 ( k' k" k" k' ) . 2 1 2 1 2 In contrast, for “classical particles” satisfying Maxwell-Boltzmann (M-B) statitics with no restriction on symmetry, we have altogether four independent states. k' k" , k" k' , k' k' and k" k" 1 2 1 2 1 2 1 2 We see that in the fermion case, it is impossible for both particles to occupy the same state.
Recommended publications
  • Density Functional Theory
    Density Functional Theory Fundamentals Video V.i Density Functional Theory: New Developments Donald G. Truhlar Department of Chemistry, University of Minnesota Support: AFOSR, NSF, EMSL Why is electronic structure theory important? Most of the information we want to know about chemistry is in the electron density and electronic energy. dipole moment, Born-Oppenheimer charge distribution, approximation 1927 ... potential energy surface molecular geometry barrier heights bond energies spectra How do we calculate the electronic structure? Example: electronic structure of benzene (42 electrons) Erwin Schrödinger 1925 — wave function theory All the information is contained in the wave function, an antisymmetric function of 126 coordinates and 42 electronic spin components. Theoretical Musings! ● Ψ is complicated. ● Difficult to interpret. ● Can we simplify things? 1/2 ● Ψ has strange units: (prob. density) , ● Can we not use a physical observable? ● What particular physical observable is useful? ● Physical observable that allows us to construct the Hamiltonian a priori. How do we calculate the electronic structure? Example: electronic structure of benzene (42 electrons) Erwin Schrödinger 1925 — wave function theory All the information is contained in the wave function, an antisymmetric function of 126 coordinates and 42 electronic spin components. Pierre Hohenberg and Walter Kohn 1964 — density functional theory All the information is contained in the density, a simple function of 3 coordinates. Electronic structure (continued) Erwin Schrödinger
    [Show full text]
  • Chapter 18 the Single Slater Determinant Wavefunction (Properly Spin and Symmetry Adapted) Is the Starting Point of the Most Common Mean Field Potential
    Chapter 18 The single Slater determinant wavefunction (properly spin and symmetry adapted) is the starting point of the most common mean field potential. It is also the origin of the molecular orbital concept. I. Optimization of the Energy for a Multiconfiguration Wavefunction A. The Energy Expression The most straightforward way to introduce the concept of optimal molecular orbitals is to consider a trial wavefunction of the form which was introduced earlier in Chapter 9.II. The expectation value of the Hamiltonian for a wavefunction of the multiconfigurational form Y = S I CIF I , where F I is a space- and spin-adapted CSF which consists of determinental wavefunctions |f I1f I2f I3...fIN| , can be written as: E =S I,J = 1, M CICJ < F I | H | F J > . The spin- and space-symmetry of the F I determine the symmetry of the state Y whose energy is to be optimized. In this form, it is clear that E is a quadratic function of the CI amplitudes CJ ; it is a quartic functional of the spin-orbitals because the Slater-Condon rules express each < F I | H | F J > CI matrix element in terms of one- and two-electron integrals < f i | f | f j > and < f if j | g | f kf l > over these spin-orbitals. B. Application of the Variational Method The variational method can be used to optimize the above expectation value expression for the electronic energy (i.e., to make the functional stationary) as a function of the CI coefficients CJ and the LCAO-MO coefficients {Cn,i} that characterize the spin- orbitals.
    [Show full text]
  • Arxiv:1902.07690V2 [Cond-Mat.Str-El] 12 Apr 2019
    Symmetry Projected Jastrow Mean-field Wavefunction in Variational Monte Carlo Ankit Mahajan1, ∗ and Sandeep Sharma1, y 1Department of Chemistry and Biochemistry, University of Colorado Boulder, Boulder, CO 80302, USA We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry projected Jastrow mean field (SJMF) wavefunctions. These wavefunctions consist of a symmetry- projected product of a Jastrow and a general broken-symmetry mean field reference. Examples include Jastrow antisymmetrized geminal power (JAGP), Jastrow-Pfaffians, and resonating valence bond (RVB) states among others, all of which can be treated with our algorithm. We will demon- strate using benchmark systems including the nitrogen molecule, a chain of hydrogen atoms, and 2-D Hubbard model that a significant amount of correlation can be obtained by optimizing the energy of the SJMF wavefunction. This can be achieved at a relatively small cost when multiple symmetries including spin, particle number, and complex conjugation are simultaneously broken and projected. We also show that reduced density matrices can be calculated using the optimized wavefunctions, which allows us to calculate other observables such as correlation functions and will enable us to embed the VMC algorithm in a complete active space self-consistent field (CASSCF) calculation. 1. INTRODUCTION Recently, we have demonstrated that this cost discrep- ancy can be removed by introducing three algorithmic 16 Variational Monte Carlo (VMC) is one of the most ver- improvements . The most significant of these allowed us satile methods available for obtaining the wavefunction to efficiently screen the two-electron integrals which are and energy of a system.1{7 Compared to deterministic obtained by projecting the ab-initio Hamiltonian onto variational methods, VMC allows much greater flexibil- a finite orbital basis.
    [Show full text]
  • Iia. Systems of Many Electrons
    EE5 in 2008 Lecture notes Univ. of Iceland Hannes J´onsson IIa. Systems of many electrons Exchange of particle labels Consider a system of n identical particles. By identical particles we mean that all intrinsic properties of the particles are the same, such as mass, spin, charge, etc. Figure II.1 A pairwise permutation of the labels on identical particles. In classical mechanics we can in principle follow the trajectory of each individual particle. They are, therefore, distinguishable even though they are identical. In quantum mechanics the particles are not distinguishable if they are close enough or if they interact strongly enough. The quantum mechanical wave function must reflect this fact. When the particles are indistinguishable, the act of labeling the particles is an arbi- trary operation without physical significance. Therefore, all observables must be unaffected by interchange of particle labels. The operators are said to be symmetric under interchange of labels. The Hamiltonian, for example, is symmetric, since the intrinsic properties of all the particles are the same. Let ψ(1, 2,...,n) be a solution to the Schr¨odinger equation, (Here n represents all the coordinates, both spatial and spin, of the particle labeled with n). Let Pij be an operator that permutes (or ‘exchanges’) the labels i and j: Pijψ(1, 2,...,i,...,j,...,n) = ψ(1, 2,...,j,...,i,...,n). This means that the function Pij ψ depends on the coordinates of particle j in the same way that ψ depends on the coordinates of particle i. Since H is symmetric under interchange of labels: H(Pijψ) = Pij Hψ, i.e., [Pij,H]=0.
    [Show full text]
  • Slater Decomposition of Laughlin States
    Slater Decomposition of Laughlin States∗ Gerald V. Dunne Department of Physics University of Connecticut 2152 Hillside Road Storrs, CT 06269 USA [email protected] 14 May, 1993 Abstract The second-quantized form of the Laughlin states for the fractional quantum Hall effect is discussed by decomposing the Laughlin wavefunctions into the N-particle Slater basis. A general formula is given for the expansion coefficients in terms of the characters of the symmetric group, and the expansion coefficients are shown to possess numerous interesting symmetries. For expectation values of the density operator it is possible to identify individual dominant Slater states of the correct uniform bulk density and filling fraction in the physically relevant N limit. →∞ arXiv:cond-mat/9306022v1 8 Jun 1993 1 Introduction The variational trial wavefunctions introduced by Laughlin [1] form the basis for the theo- retical understanding of the quantum Hall effect [2, 3]. The Laughlin wavefunctions describe especially stable strongly correlated states, known as incompressible quantum fluids, of a two dimensional electron gas in a strong magnetic field. They also form the foundation of the hierarchy structure of the fractional quantum Hall effect [4, 5, 6]. In the extreme low temperature and strong magnetic field limit, the single particle elec- tron states are restricted to the lowest Landau level. In the absence of interactions, this Landau level has a high degeneracy determined by the magnetic flux through the sample [7]. ∗UCONN-93-4 1 Much (but not all) of the physics of the quantum Hall effect may be understood in terms of the restriction of the dynamics to fixed Landau levels [8, 3, 9].
    [Show full text]
  • PART 1 Identical Particles, Fermions and Bosons. Pauli Exclusion
    O. P. Sushkov School of Physics, The University of New South Wales, Sydney, NSW 2052, Australia (Dated: March 1, 2016) PART 1 Identical particles, fermions and bosons. Pauli exclusion principle. Slater determinant. Variational method. He atom. Multielectron atoms, effective potential. Exchange interaction. 2 Identical particles and quantum statistics. Consider two identical particles. 2 electrons 2 protons 2 12C nuclei 2 protons .... The wave function of the pair reads ψ = ψ(~r1, ~s1,~t1...; ~r2, ~s2,~t2...) where r1,s1, t1, ... are variables of the 1st particle. r2,s2, t2, ... are variables of the 2nd particle. r - spatial coordinate s - spin t - isospin . - other internal quantum numbers, if any. Omit isospin and other internal quantum numbers for now. The particles are identical hence the quantum state is not changed under the permutation : ψ (r2,s2; r1,s1) = Rψ(r1,s1; r2,s2) , where R is a coefficient. Double permutation returns the wave function back, R2 = 1, hence R = 1. ± The spin-statistics theorem claims: * Particles with integer spin have R =1, they are called bosons (Bose - Einstein statistics). * Particles with half-integer spins have R = 1, they are called fermions (Fermi − - Dirac statistics). 3 The spin-statistics theorem can be proven in relativistic quantum mechanics. Technically the theorem is based on the fact that due to the structure of the Lorentz transformation the wave equation for a particle with spin 1/2 is of the first order in time derivative (see discussion of the Dirac equation later in the course). At the same time the wave equation for a particle with integer spin is of the second order in time derivative.
    [Show full text]
  • Spin Balanced Unrestricted Kohn-Sham Formalism Artëm Masunov Theoretical Division,T-12, Los Alamos National Laboratory, Mail Stop B268, Los Alamos, NM 87545
    Where Density Functional Theory Goes Wrong and How to Fix it: Spin Balanced Unrestricted Kohn-Sham Formalism Artëm Masunov Theoretical Division,T-12, Los Alamos National Laboratory, Mail Stop B268, Los Alamos, NM 87545. Submitted October 22, 2003; [email protected] The functional form of this XC potential remains unknown to ABSTRACT: Kohn-Sham (KS) formalism of Density the present day. However, numerous approximations had been Functional Theory is modified to include the systems with suggested,4 the remarkable accuracy of KS calculations results strong non-dynamic electron correlation. Unlike in extended from this long quest for better XC functional. One may classify KS and broken symmetry unrestricted KS formalisms, these approximations into local (depending on electron density, or cases of both singlet-triplet and aufbau instabilities are spin density), semilocal (including gradient corrections), and covered, while preserving a pure spin-state. The nonlocal (orbital dependent functionals). In this classification HF straightforward implementation is suggested, which method is just one of non-local XC functionals, treating exchange consists of placing spin constraints on complex unrestricted exactly and completely neglecting electron correlation. Hartree-Fock wave function. Alternative approximate First and the most obvious reason for RKS performance approach consists of using the perfect pairing inconsistency for the “difficult” systems, mentioned above, is implementation with the natural orbitals of unrestricted KS imperfection of the approximate XC functionals. Second, and less method and square roots of their occupation numbers as known reason is the fact that KS approach is no longer valid if configuration weights without optimization, followed by a electron density is not v-representable,5 i.e., there is no ground posteriori exchange-correlation correction.
    [Show full text]
  • 2 Variational Wave Functions for Molecules and Solids
    2 Variational Wave Functions for Molecules and Solids W.M.C. Foulkes Department of Physics Imperial College London Contents 1 Introduction 2 2 Slater determinants 4 3 The Hartree-Fock approximation 11 4 Configuration expansions 14 5 Slater-Jastrow wave functions 21 6 Beyond Slater determinants 27 E. Pavarini and E. Koch (eds.) Topology, Entanglement, and Strong Correlations Modeling and Simulation Vol. 10 Forschungszentrum Julich,¨ 2020, ISBN 978-3-95806-466-9 http://www.cond-mat.de/events/correl20 2.2 W.M.C. Foulkes 1 Introduction Chemists and condensed matter physicists are lucky to have a reliable “grand unified theory” — the many-electron Schrodinger¨ equation — capable of describing almost every phenomenon we encounter. If only we were able to solve it! Finding the exact solution is believed to be “NP hard” in general [1], implying that the computational cost almost certainly scales exponentially with N. Until we have access to a working quantum computer, the best we can do is seek good approximate solutions computable at a cost that rises less than exponentially with system size. Another problem is that our approximate solutions have to be surprisingly accurate to be useful. The energy scale of room-temperature phenomena is kBT ≈ 0.025 eV per electron, and the en- ergy differences between competing solid phases can be as small as 0.01 eV per atom [2]. Quan- tum chemists say that 1 kcal mol−1 (≈ 0.043 eV) is “chemical accuracy” and that methods with errors much larger than this are not good enough to provide quantitative predictions of room temperature chemistry.
    [Show full text]
  • Lecture Notes (Pdf)
    Lecture notes for the course 554017 Advanced Computational Chemistry Pekka Manninen 2009 2 Contents 1 Many-electron wave functions 7 1.1 Molecular Schr¨odinger equation . ..... 7 1.1.1 Helium-likeatom ............................ 9 1.2 Molecular orbitals: the first contact . ...... 10 1.2.1 Dihydrogenion ............................. 10 1.3 Spinfunctions.................................. 12 1.4 Antisymmetry and the Slater determinant . ..... 13 1.4.1 Approximate wave functions for He as Slater determinants ..... 14 1.4.2 Remarkson“interpretation”. 15 1.4.3 Slatermethod.............................. 15 1.4.4 Helium-like atom revisited . 16 1.4.5 Slater’srules .............................. 17 1.5 Furtherreading ................................. 18 1.6 ExercisesforChapter1. .. .. 18 2 Exact and approximate wave functions 19 2.1 Characteristics of the exact wave function . ....... 19 2.2 TheCoulombcusp ............................... 21 2.2.1 HamiltonianforaHe-likeatom . 21 2.2.2 Coulomb and nuclear cusp conditions . .. 21 2.2.3 Electroncorrelation. 22 2.3 Variationprinciple .............................. 23 2.3.1 Linearansatz .............................. 23 2.3.2 Hellmann–Feynman theorem . 24 2.3.3 The molecular electronic virial theorem . ..... 25 2.4 One- and N-electronexpansions . 26 2.5 Furtherreading ................................. 28 2.6 ExercisesforChapter2. .. .. 28 3 Molecular integral evaluation 31 3.1 Atomicbasisfunctions . .. .. 31 3.1.1 TheLaguerrefunctions. 32 3.1.2 Slater-typeorbitals . 33 3 3.1.3 Gaussian-typeorbitals . 34 3.2 Gaussianbasissets ............................... 35 3.3 Integrals over Gaussian basis sets . ..... 37 3.3.1 Gaussian overlap distributions . ... 38 3.3.2 Simple one-electron integrals . ... 38 3.3.3 TheBoysfunction ........................... 39 3.3.4 Obara–Saika scheme for one-electron Coulomb integrals....... 40 3.3.5 Obara–Saika scheme for two-electron Coulomb integrals......
    [Show full text]
  • Arxiv:1605.06002V1 [Quant-Ph] 17 May 2016
    Natural generalization of the ground-state Slater determinant to more than one dimension D. K. Sunko∗ Department of Physics, Faculty of Science, University of Zagreb, Bijeniˇckacesta 32, HR-10000 Zagreb, Croatia. The basic question is addressed, how the space dimension d is encoded in the Hilbert space of N identical fermions. There appears a finite number N!d−1 of many-body wave functions, called shapes, which cannot be generated by trivial combinatorial extension of the one-dimensional ones. A general algorithm is given to list them all in terms of standard Slater determinants. Conversely, excitations which can be induced from the one-dimensional case are bosonised into a system of distinguishable bosons, called Euler bosons, much like the electromagnetic field is quantized in terms of photons distinguishable by their wave numbers. Their wave functions are given explicitly in terms of elementary symmetric functions, reflecting the fact that the fermion sign problem is trivial in one dimension. The shapes act as vacua for the Euler bosons. They are the natural generalization of the single-Slater-determinant form for the ground state to more than one dimension. In terms of algebraic invariant theory, the shapes are antisymmetric invariants which finitely generate the N-fermion Hilbert space as a graded algebra over the ring of symmetric polynomials. Analogous results hold for identical bosons. PACS numbers: 03.65.Ta, 03.65.Fd, 31.15.-p I. INTRODUCTION state is just one particular linear combination of Slater determinants among many. Quantum effects are sometimes counter-intuitive be- In particular, the Kohn-Sham method [1] is a special cause physics happens in the space of wave functions, search in coefficient space, constrained by the require- not in the geometrical \laboratory" space of Newtonian ment that the final linear combination can be written as mechanics.
    [Show full text]
  • Multi-Body Problems I
    221B Lecture Notes Many-Body Problems I 1 Quantum Statistics of Identical Particles If two particles are identical, their exchange must not change physical quan- tities. Therefore, a wave function ψ(~x1, ~x2, ··· , ~xN ) of N identical particles should not change the probability density |ψ|2 under exchanging two parti- cles, and hence we need iθ ψ(~x1, ··· , ~xj, ··· , ~xi, ··· , ~xN ) = e ψ(~x1, ··· , ~xi, ··· , ~xj, ··· , ~xN ) (1) where eiθ is a phase factor. This equation should hold for any pairs i, j. What phase can it be? The requirement is that when you interchange a pair of particles twice, it is the same as not interchaning them. Namely (eiθ)2 = 1, and hence eiθ = ±1. The sign +1 is for bosons (particles that obey Bose–Einstein statistics) and −1 for fermions (those that obey Fermi-Dirac statistics). The above argument is actually true only for three spatial dimensions and above. In two dimensions, one can define the orientation in the way you exchange two particles, clockwise or anti-clockwise. Then two clockwise exchanges do not have to give the original wave function. But one clockwise and one anti-clockwise exchange should. (Note that in three dimensions, one can rotate the sheet on which you exchange particles either clockwise or anti-clockwise by 180◦ to make clockwise and anti-clockwise exchanges the same.) Therefore the phase eiθ can be anything, and the particles that obey quantum statistics of this sort are called anyons. They appear in the context of Fractional Quantum Hall Effect. In one dimension, two particles cannot go around each other when exchanged.
    [Show full text]
  • Optimizing Single Slater Determinant
    Optimizing single Slater determinant for Electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field Sandor Kristyan Research Centre for Natural Sciences, Hungarian Academy of Sciences, Institute of Materials and Environmental Chemistry Magyar tudósok körútja 2, Budapest H-1117, Hungary, Corresponding author: [email protected] Abstract. Considering the emblematic Hartree-Fock (HF) energy expression with single Slater determinant and the ortho-normal molecular orbits (MO) in it, expressed as a linear combination (LC) of atomic orbits (LCAO) basis set functions, the HF energy expression is in fact a 4th order polynomial of the LCAO coefficients, which is relatively easy to handle. The energy optimization via the Variation Principle can be made with a Lagrange multiplier method to keep the ortho-normal property and the Newton-Raphson (NR) method to find the function minimum. It is an alternative to the widely applied HF self consistent field (HF-SCF) method which is based on unitary transformations and eigensolver during the SCF, and seems to have more convenient convergence property. This method is demonstrated for closed shell (even number of electrons and all MO are occupied with both, and spin electrons) and restricted (all MOs have single individual spatial orbital), but the extension of the method to open shell and/or unrestricted cases is straightforward. Keywords. Alternative method for Hartree-Fock self consistent field,
    [Show full text]